International Workshop on First-principles and Artificial-Intelligence Methods for Materials

Juist, Island in the North Sea / Germany

September 15 – 19, 2025

 

 

Scope of the Workshop

The workshop addresses the enormous potential of the ongoing convergence of artificial intelligence (AI) and materials science. The keynote and invited speakers cover advancements in electronic-structure theory, state-of-the-art software, and recent AI breakthroughs, focusing on their applications in discovering and designing improved, new, and even novel materials. The workshop will highlight cutting-edge research on new types of semiconducting devices, 2D materials, catalysis, and more, fostering interdisciplinary collaboration and inspiring future innovations in the field. Additionally, it will explore emerging trends and challenges, paving the way for transformative progress in AI-driven materials science.

The Workshop is aimed at graduate students and postdocs working in the wider field of our NOMAD activities.

Organizer

 
The workshop is organized by MS1P e.V. (Molecular Simulations from First Principles). 

 

Scientific Organization:

• Lucas Foppa
• Sebastian Kokott
• Matthias Scheffler

Local Organization:

• Rayya Douedari

 

Location/ Accommodation

The workshop will take place at the Nordseehotel Freese on the North Sea island of Juist in northern Germany.

Juist is an idyllic North Sea island in the magical Wadden Sea, known for its beautiful sandy beaches and tranquil atmosphere. With no cars allowed, it offers peaceful walks along the picturesque coastline. The island is also home to diverse wildlife and offers a unique blend of natural beauty and traditional charm.

During low tide, the water between the island and the mainland is gone, and experts may walk through the mudflat. At high tide, the island can be reached by a 90-minute boat trip (only once or twice a day). We look forward to planning a mudflat hike that promises to be a memorable experience.

Click here to find out more.

Conference Fee (*)

Early Bird Fee (payment on or before March 31, 2025):

• Double room: 650.00 Euro/person
• Single room:  780.00 Euro/person 

Regular Fee (payment after March 31, 2025):

• Double room: 750.00 Euro/person
• Single room:  880.00 Euro/person  

(*) This fee includes lodging, full board from dinner on Monday to breakfast on Friday, an excursion and all the conference material and facilities.

 

Keynote and invited Speakers

• Jörg Behler (Theoretical Chemistry II, Ruhr-Universität Bochum, Bochum, Germany)
  Atomistic Simulations With High-Dimensional Neural Network Potentials
• Roberto Car (Princeton Materials Institute, Princeton, USA)
  From Quantum Mechanics to Machine Learning: A Consistent Bottom-Up Framework for Molecular Modeling
• Christian Carbogno (Fritz Haber Institute of the Max Planck Society, Theory Department, Berlin, Germany)
  Modeling Electron, Polaron, and Ion Transport for the Design of Solar Batteries 
• Peter Kratzer (Universität Duisburg-Essen, Duisburg, Germany)
  Electronic Excitations and Their Dynamics in Heterostructures of Transition-Metal Dichalcogenides
• Andrew Logsdail (Cardiff University, Cardiff, UK)
  Multiscale Atomistic Modelling of Materials for Heterogeneous Catalysis
• Ray Miyazaki (Institute for Catalysis, Hokkaido University, Sapporo, Japan)
  Artificial Intelligence Approaches Toward Catalytic Chemistry
• Thomas Purcell (Department of Chemistry & Biochemistry at University of Arizona, USA)
  Finding Signal in Noisy Data-Sets: Optimizing Feature Space for Small or Lower-Quality Data
• Xinguo Ren (Key Laboratory of Condensed Matter Theory and Computation, Institute of Physics, Chinese Academy of Sciences, Beijing, China)
  Machine Learning the GW Self-Energy
• Annabella Selloni (Princeton Research Computing and Chemistry, Princeton, USA)
  Characterizing the Electrical Double Layer at Electrified Oxide-Electrolyte Interfaces With Machine Learning

*to be confirmed

 

Program

As of September 2025

Please click here to download the program as PDF